A1EPQ
Summary
| Name: | 10',11'-difluoro-12'-methoxyvinblastine |
| Formula: | C47 H58 F2 N4 O10 |
| Formal charge: | 0 |
| Formula weight: | 876.981 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C47H58F2N4O10/c1-9-43(57)21-26-22-46(41(55)61-7,37-27(12-16-52(23-26)24-43)34-31(50-37)19-30(48)35(49)36(34)60-6)29-18-28-32(20-33(29)59-5)51(4)39-45(28)14-17-53-15-11-13-44(10-2,38(45)53)40(63-25(3)54)47(39,58)42(56)62-8/h11,13,18-20,26,38-40,50,57-58H,9-10,12,14-17,21-24H2,1-8H3/t26-,38-,39+,40+,43-,44+,45+,46-,47-/m0/s1 |
| InChIKey | InChI | 1.06 | VGIXSHDRLZHSPP-PEAUBOKCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4cc(F)c(F)c(OC)c34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 |
| SMILES | CACTVS | 3.385 | CC[C]1(O)C[CH]2C[N](CCc3c([nH]c4cc(F)c(F)c(OC)c34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@]1(C[C@H]2C[C@@](c3c(c4c([nH]3)cc(c(c4OC)F)F)CC[N@](C2)C1)(c5cc6c(cc5OC)N([C@@H]7[C@]68CCN9[C@H]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1(CC2CC(c3c(c4c([nH]3)cc(c(c4OC)F)F)CCN(C2)C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O |
